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870812-93-4 molecular structure
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benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate

ChemBase ID: 161743
Molecular Formular: C22H26N2O4S
Molecular Mass: 414.51784
Monoisotopic Mass: 414.16132832
SMILES and InChIs

SMILES:
C1OCCN(C1)C(=O)C[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(N[C@H](CC(=O)N1CCOCC1)CSc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C22H26N2O4S/c25-21(24-11-13-27-14-12-24)15-19(17-29-20-9-5-2-6-10-20)23-22(26)28-16-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,23,26)/t19-/m1/s1
InChIKey:
RHPYQTFRGJXXJX-LJQANCHMSA-N

Cite this record

CBID:161743 http://www.chembase.cn/molecule-161743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate
IUPAC Traditional name
benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate
Synonyms
N-[(1R)-3-(4-Morpholinyl)-3-oxo-1-[(phenylthio)methyl]propyl]carbamic Acid Phenylmethyl Ester
[(1R)-3-(4-Morpholinyl)-3-oxo-1-[(phenylthio)methyl]propyl]carbamic Acid Benzyl Ester
N-Benzyloxycarbonyl-4-[(3R)-3-amino-1-oxo-4-(phenylthio)butyl]morpholine
CAS Number
870812-93-4
PubChem SID
162255878
PubChem CID
59186685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286060 external link Add to cart
PubChem 59186685 external link
Data Source Data ID Price
TRC
B286060 external link Add to cart Please log in.
Data Source Data ID
PubChem 59186685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.348147  H Acceptors
H Donor LogD (pH = 5.5) 2.9040766 
LogD (pH = 7.4) 2.9040768  Log P 2.9040768 
Molar Refractivity 113.7942 cm3 Polarizability 44.455994 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Toluene expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286060 external link
Intermediate in the production of cell death regulators and apoptosis promoters.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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